ADE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N9 | C8 | sing | 1.36Å | 1.38Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.37Å | Aromatic |
| N9 | HN9 | sing | 0.97Å | 1.02Å | |
| C8 | N7 | doub | 1.30Å | 1.32Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| N7 | C5 | sing | 1.35Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C6 | N6 | sing | 1.38Å | 1.35Å | |
| C6 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| N6 | HN61 | sing | 0.97Å | 1.02Å | |
| N6 | HN62 | sing | 0.97Å | 1.02Å | |
| N1 | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| N3 | C4 | sing | 1.33Å | 1.35Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N9 | C4 | 105.7° | 107.5° |
| C8 | N9 | HN9 | 127.6° | 126.2° |
| N9 | C8 | N7 | 113.7° | 109.9° |
| N9 | C8 | H8 | 125.1° | 125.0° |
| C4 | N9 | HN9 | 126.7° | 126.3° |
| N9 | C4 | C5 | 105.6° | 106.0° |
| N9 | C4 | N3 | 134.2° | 134.9° |
| N7 | C8 | H8 | 121.1° | 125.0° |
| C8 | N7 | C5 | 103.1° | 109.5° |
| N7 | C5 | C6 | 127.2° | 134.7° |
| N7 | C5 | C4 | 111.8° | 107.1° |
| C6 | C5 | C4 | 120.9° | 118.2° |
| C5 | C6 | N6 | 125.2° | 120.8° |
| C5 | C6 | N1 | 117.3° | 118.5° |
| C5 | C4 | N3 | 120.2° | 119.1° |
| N6 | C6 | N1 | 117.5° | 120.7° |
| C6 | N6 | HN61 | 125.2° | 120.1° |
| C6 | N6 | HN62 | 106.7° | 120.0° |
| C6 | N1 | C2 | 119.0° | 121.2° |
| HN61 | N6 | HN62 | 106.7° | 120.0° |
| N1 | C2 | N3 | 126.1° | 122.5° |
| N1 | C2 | H2 | 117.2° | 118.8° |
| N3 | C2 | H2 | 116.7° | 118.7° |
| C2 | N3 | C4 | 116.5° | 120.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | N9 | C4 | HN9 | 180.0° | 180.0° |
| N9 | C8 | N7 | H8 | 180.0° | 179.9° |
| N9 | C8 | N7 | C5 | 1.6° | 0.2° |
| C8 | N9 | C4 | C5 | 1.9° | 0.2° |
| C8 | N9 | C4 | N3 | 176.0° | 180.0° |
| C4 | N9 | C8 | N7 | 0.2° | 0.0° |
| C4 | N9 | C8 | H8 | 179.8° | 179.9° |
| N9 | C4 | C5 | N7 | 3.0° | 0.3° |
| N9 | C4 | C5 | C6 | 179.9° | 179.7° |
| N9 | C4 | C5 | N3 | 178.2° | 179.8° |
| N9 | C4 | N3 | C2 | 177.0° | 180.0° |
| HN9 | N9 | C8 | N7 | 179.8° | 180.0° |
| HN9 | N9 | C8 | H8 | 0.2° | 0.1° |
| HN9 | N9 | C4 | C5 | 178.1° | 179.8° |
| HN9 | N9 | C4 | N3 | 4.0° | 0.0° |
| C8 | N7 | C5 | C6 | 179.5° | 179.6° |
| C8 | N7 | C5 | C4 | 2.8° | 0.4° |
| H8 | C8 | N7 | C5 | 178.4° | 179.8° |
| N7 | C5 | C6 | C4 | 176.4° | 179.2° |
| N7 | C5 | C6 | N6 | 4.7° | 0.6° |
| N7 | C5 | C6 | N1 | 174.4° | 179.6° |
| N7 | C5 | C4 | N3 | 175.2° | 179.8° |
| C5 | C6 | N6 | N1 | 179.1° | 179.8° |
| C5 | C6 | N6 | HN61 | 180.0° | 179.8° |
| C5 | C6 | N6 | HN62 | 54.8° | 0.5° |
| C5 | C6 | N1 | C2 | 0.0° | 0.2° |
| C6 | C5 | C4 | N3 | 1.7° | 0.5° |
| C4 | C5 | C6 | N6 | 179.0° | 179.8° |
| C4 | C5 | C6 | N1 | 2.0° | 0.5° |
| C5 | C4 | N3 | C2 | 0.6° | 0.2° |
| C6 | N6 | HN61 | HN62 | 125.2° | 179.7° |
| N6 | C6 | N1 | C2 | 179.1° | 180.0° |
| N1 | C6 | N6 | HN61 | 0.9° | 0.1° |
| N1 | C6 | N6 | HN62 | 126.2° | 179.7° |
| C6 | N1 | C2 | N3 | 2.5° | 0.0° |
| C6 | N1 | C2 | H2 | 177.5° | 180.0° |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 2.8° | 0.0° |
| H2 | C2 | N3 | C4 | 177.2° | 180.0° |
